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Information card for entry 4125717
Preview
| Coordinates | 4125717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H30 Br N O2 |
|---|---|
| Calculated formula | C31 H30 Br N O2 |
| SMILES | Brc1cc(c2n(c3ccc(cc3C(C)(C)C)/C=C/c3ccccc3)c(c(c2)C(=O)OC)C)ccc1 |
| Title of publication | Highly Atroposelective Synthesis of Arylpyrroles by Catalytic Asymmetric Paal-Knorr Reaction. |
| Authors of publication | Zhang, Lei; Zhang, Jian; Ma, Ji; Cheng, Dao-Juan; Tan, Bin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 5 |
| Pages of publication | 1714 - 1717 |
| a | 11.6613 ± 0.0019 Å |
| b | 11.813 ± 0.002 Å |
| c | 24.565 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3384 ± 1.1 Å3 |
| Cell temperature | 566 ± 2 K |
| Ambient diffraction temperature | 566 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0947 |
| Residual factor for significantly intense reflections | 0.0814 |
| Weighted residual factors for significantly intense reflections | 0.2243 |
| Weighted residual factors for all reflections included in the refinement | 0.2436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193096 (current) | 2017-03-04 | cif/ Adding structures of 4125717 via cif-deposit CGI script. |
4125717.cif |
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Users of the data should acknowledge the original authors of the
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